10,14-dioxa-4,6-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraene-5-thiol

• ChemBase编号: 122619
• 分子式: C10H10N2O2S
• 平均质量: 222.2636
• 单一同位素质量: 222.04629857
• SMILES: n1c([nH]c2c1cc1c(c2)OCCCO1)S
• Canonical SMILES: Sc1nc2c([nH]1)cc1c(c2)OCCCO1
• InChI: InChI=1S/C10H10N2O2S/c15-10-11-6-4-8-9(5-7(6)12-10)14-3-1-2-13-8/h4-5H,1-3H2,(H2,11,12,15)
• InChIKey: OFJYDOHABMNROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10,14-dioxa-4,6-diazatricyclo[7.5.0.0^3,^7]tetradeca-1(9),2,4,7-tetraene-5-thiol
• IUPAC传统名: 10,14-dioxa-4,6-diazatricyclo[7.5.0.0^3,^7]tetradeca-1(9),2,4,7-tetraene-5-thiol
• 别名: 1,6,7,8-tetrahydro-[1,4]dioxepino[2',3':4,5]benzo[1,2-d]imidazole-2-thiol

登记号

• PubChem SID: 162216972
• PubChem CID: 4421317

理论计算性质

• Acid pKa: 7.7262597
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.433538
• LogD (pH = 7.4): 1.4466844
• Log P: 1.6100534
• 摩尔折射率: 58.2744 cm^3
• 极化性: 23.84884 Å^3
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true